Metabolite Dehydroascorbate

Name
Dehydroascorbate
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 174.1082
Monoisotopic: 174.016437924
Chemical Formula
C6H6O6
InChI Key
SBJKKFFYIZUCET-JLAZNSOCSA-N
InChI
InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1
IUPAC Name
(5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione
SMILES
[H][C@@]1(OC(=O)C(=O)C1=O)[C@@H](O)CO
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-MSGC-MSsplash10-05fr-1910000000-637a588dd38c4cc58ae5
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-08iu-9200000000-bbb79c0fcf383789f477
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-05fs-1910000000-194039de8a412e640d7f
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-05fs-1900000000-af0738c9bda7200b8742
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0arc-1900000000-9d53ae9330d4e4cc8f45
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-4900000000-110e39f2f7ce507563ae
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9700000000-17c2c16ccf406dc153ef
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bt9-9600000000-54055f0383b76a98f64b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9100000000-688ffae8f05f07b0d35c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ac0-9000000000-ab192ec69833005bf954
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0arc-1900000000-9d53ae9330d4e4cc8f45
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-4900000000-110e39f2f7ce507563ae
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9700000000-17c2c16ccf406dc153ef
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bt9-9600000000-54055f0383b76a98f64b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9100000000-688ffae8f05f07b0d35c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ac0-9000000000-ab192ec69833005bf954
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-140.44014
predicted
DeepCCS 1.0 (2019)
[M-H]-140.44014
predicted
DeepCCS 1.0 (2019)
[M+H]+142.54759
predicted
DeepCCS 1.0 (2019)
[M+H]+142.54759
predicted
DeepCCS 1.0 (2019)
[M+Na]+148.46013
predicted
DeepCCS 1.0 (2019)
[M+Na]+148.46013
predicted
DeepCCS 1.0 (2019)
KEGG Compound
C05422
ChemSpider
389547
ChEBI
27956
ZINC
ZINC000001532648
PDBe Ligand
UU3
Wikipedia
Dehydroascorbic_acid
Predicted Properties
PropertyValueSource
Water Solubility190.0 mg/mLALOGPS
logP-1.2ALOGPS
logP-0.67Chemaxon
logS0.04ALOGPS
pKa (Strongest Acidic)7.8Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area100.9 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity33.55 m3·mol-1Chemaxon
Polarizability14.02 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon